N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine

C29H29FN4 — CID 155254849

IUPACN-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCC2CC2)cc1
InChIInChI=1S/C29H29FN4/c1-19-4-2-3-5-23(19)29-28(30)27-24-17-32-33-25(24)12-13-26(27)34(29)18-22-10-6-20(7-11-22)14-15-31-16-21-8-9-21/h2-7,10-13,17,21,31H,8-9,14-16,18H2,1H3,(H,32,33)
InChIKeyYIZKSCPVBOZXSW-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.22
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine

N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (PubChem CID 155254849) has the molecular formula C29H29FN4 and a molecular weight of 452.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
PubChem CID155254849
Molecular FormulaC29H29FN4
Molecular Weight452.58 g/mol
Exact Mass452.24
IUPAC NameN-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
SMILESCc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCC2CC2)cc1
InChIInChI=1S/C29H29FN4/c1-19-4-2-3-5-23(19)29-28(30)27-24-17-32-33-25(24)12-13-26(27)34(29)18-22-10-6-20(7-11-22)14-15-31-16-21-8-9-21/h2-7,10-13,17,21,31H,8-9,14-16,18H2,1H3,(H,32,33)
InChIKeyYIZKSCPVBOZXSW-UHFFFAOYSA-N
XLogP6.22
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine (CID 155254849) is N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCC2CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
The InChIKey is YIZKSCPVBOZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4/c1-19-4-2-3-5-23(19)29-28(30)27-24-17-32-33-25(24)12-13-26(27)34(29)18-22-10-6-20(7-11-22)14-15-31-16-21-8-9-21/h2-7,10-13,17,21,31H,8-9,14-16,18H2,1H3,(H,32,33).
What are the key properties of N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine?
N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine has a molecular weight of 452.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 155254849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).